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graphcore-research
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pyscf-ipu
PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Remove Run on Gradient links
#137
JamesRandom
closed
8 months ago
0
Code for paper plots
#136
akrzgc
closed
10 months ago
1
Adding citation to NeurIPS 2023 paper
#135
hatemhelal
closed
1 year ago
0
Enable pmap for ERI value computation and sparse einsum and DFT integration
#134
mihaipgc
opened
1 year ago
0
Update README.md
#133
eltociear
opened
1 year ago
0
Adding cycle count and benchmarks .
#132
AlexanderMath
opened
1 year ago
0
Merge updates from main
#131
mihaipgc
closed
1 year ago
1
Usability fixes for mol_str, min interatomic dist
#130
paolot-gc
opened
1 year ago
1
Add performance tests
#129
akrzgc
opened
1 year ago
0
Code tidying
#128
awf
opened
1 year ago
0
Add function for computing the nuclear repulsion energy
#127
hatemhelal
closed
1 year ago
0
Update basisset to use numpy over jax.numpy
#126
hatemhelal
closed
1 year ago
1
Lookup for `binomial_factor`
#125
awf
opened
1 year ago
1
Expanded derivations in gto_integrals notebook
#124
hatemhelal
opened
1 year ago
1
Add binom factor notebook
#123
awf
closed
1 year ago
2
Reorganise unit tests to better match source layout
#122
hatemhelal
closed
1 year ago
2
Reorg test_experimental to better match source file layout
#121
hatemhelal
closed
1 year ago
0
Add derivation for binom_factor
#120
hatemhelal
opened
1 year ago
0
Series implementation of auxiliary gamma function
#119
hatemhelal
closed
1 year ago
4
add num_error visualisation on demand
#118
akrzgc
closed
1 year ago
1
Excessive padding used in `eri_primitives`
#117
hatemhelal
opened
1 year ago
1
Performance bottleneck identified in lower incomplete gamma function
#116
hatemhelal
closed
1 year ago
0
When fetching a mol from PubChem, use 2d pos if 3d pos not found
#115
blazejba
closed
1 year ago
0
sparse grid ao along (0,2) axes
#114
blazejba
closed
1 year ago
1
Libcint
#113
AlexanderMath
closed
1 year ago
0
Refactoring special function implementations
#112
hatemhelal
closed
1 year ago
0
Move ERI computation to the IPU, keeping sparse symmetric einsum functionality
#111
mihaipgc
closed
1 year ago
0
Add function decorator for comparing fp64 to fp32
#110
hatemhelal
closed
1 year ago
0
adding tools for plotting with py3dmol
#109
hatemhelal
closed
1 year ago
1
Add copyright check as separate step
#108
hatemhelal
closed
1 year ago
0
[WIP] Use sparse `grid_AO` in `exchange_correlation(...)`
#107
blazejba
closed
1 year ago
0
Configure additional linters as pre-commit checks
#106
hatemhelal
closed
1 year ago
1
Investigate long compilation time with `eri_primitives` when using vmap
#105
hatemhelal
opened
1 year ago
4
add algebraic trick for ipu_eigh initialisation
#104
akrzgc
opened
1 year ago
3
Adding fullerene c20, c100 and c180.
#103
AlexanderMath
closed
1 year ago
0
Notebook for SPICE nao_nr() stats
#102
paolot-gc
closed
1 year ago
2
WIP: nuclear gradients
#101
hatemhelal
opened
1 year ago
0
Do everything except one operation in float64
#100
AlexanderMath
opened
1 year ago
3
Configure pytest to show stdout and use verbose outputs
#99
hatemhelal
closed
1 year ago
2
Add performance benchmark tests
#98
hatemhelal
opened
1 year ago
2
Merged files, removed pmap_experimental.
#97
AlexanderMath
closed
1 year ago
3
Fix dataset notebook link
#96
awf
closed
1 year ago
0
Port libcint to poplar.
#95
AlexanderMath
opened
1 year ago
0
Merge `nanoDFT` and `experimental_nanoDFT`
#94
AlexanderMath
opened
1 year ago
0
Add ipu specialised implementations of special functions used in experimental.integrals
#93
hatemhelal
opened
1 year ago
2
Implement conversion from cartesian to spherical basis in experimental.integrals
#92
hatemhelal
opened
1 year ago
0
Adding contribution guide and enable copyright checks as a pre-commit hook
#91
hatemhelal
closed
1 year ago
0
Refactor notebook
#90
awf
closed
1 year ago
6
Incorporate type annotations including the array shape in nanoDFT IterationState class
#89
hatemhelal
opened
1 year ago
0
Use sparse representation for `grid_AO` and write sparse matmul for `exchange_correlation(...)`
#88
blazejba
opened
1 year ago
0
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